Jump to main content
Jump to site search

Issue 13, 2007
Previous Article Next Article

Inner-shell spectroscopy by the Gaussian and augmented plane wave method

Author affiliations

Abstract

We present an approach for calculating near-edge X-ray absorption spectra at the density functional theory level, which is suited for condensed matter simulations. The method is based on the standard solution of the all-electron KS equations with a modified core-hole potential, which reproduces the relaxation of the orbitals induced by the promotion of the core electron to an unoccupied valence level. The all-electron description of the charge density is based on the Gaussian and augmented plane wave formalism. The reliability of the proposed method is assessed by comparing the computed spectra of some small molecules in the gas phase to the experimental spectra reported in literature. The sensitivity of the computed spectra to the local environment, i.e. the specific bonds formed by the absorbing atom or the presence of hydrogen bonds, open promising perspective for this technique as a predictive tool in the investigation of a more complex system of an unknown structure. The straightforward extension of the method to condensed matter is demonstrated by the calculation of the C K-edge in diamond.

Graphical abstract: Inner-shell spectroscopy by the Gaussian and augmented plane wave method

Back to tab navigation

Publication details

The article was received on 25 Oct 2006, accepted on 23 Jan 2007 and first published on 16 Feb 2007


Article type: Paper
DOI: 10.1039/B615522G
Citation: Phys. Chem. Chem. Phys., 2007,9, 1599-1610
  •   Request permissions

    Inner-shell spectroscopy by the Gaussian and augmented plane wave method

    M. Iannuzzi and J. Hutter, Phys. Chem. Chem. Phys., 2007, 9, 1599
    DOI: 10.1039/B615522G

Search articles by author

Spotlight

Advertisements